Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:10:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 30 8 3419 1436 226 Max 55 31 9 3426 1459 235 Sum 1945 1099 323 123251 52049 8349 bravais-lattice index = 14 lattice parameter (alat) = 6.1038 a.u. unit-cell volume = 1234.0432 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.103815 celldm(2)= 1.999071 celldm(3)= 2.714551 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.999071 0.000000 ) a(3) = ( 0.000000 0.000000 2.714551 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.500232 -0.000000 ) b(3) = ( 0.000000 0.000000 0.368385 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.9995356 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3572755 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9995356 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3572755 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.9995356 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.3572755 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.9995356 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.3572755 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1227950), wk = 0.0208333 k( 3) = ( 0.0000000 0.1250581 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250581 0.1227950), wk = 0.0416667 k( 5) = ( 0.0000000 -0.2501162 0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 -0.2501162 0.1227950), wk = 0.0208333 k( 7) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.1250000 -0.0000000 0.1227950), wk = 0.0416667 k( 9) = ( 0.1250000 0.1250581 -0.0000000), wk = 0.0416667 k( 10) = ( 0.1250000 0.1250581 0.1227950), wk = 0.0833333 k( 11) = ( 0.1250000 -0.2501162 0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 -0.2501162 0.1227950), wk = 0.0416667 k( 13) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 -0.0000000 0.1227950), wk = 0.0416667 k( 15) = ( 0.2500000 0.1250581 -0.0000000), wk = 0.0416667 k( 16) = ( 0.2500000 0.1250581 0.1227950), wk = 0.0833333 k( 17) = ( 0.2500000 -0.2501162 0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 -0.2501162 0.1227950), wk = 0.0416667 k( 19) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3750000 -0.0000000 0.1227950), wk = 0.0416667 k( 21) = ( 0.3750000 0.1250581 -0.0000000), wk = 0.0416667 k( 22) = ( 0.3750000 0.1250581 0.1227950), wk = 0.0833333 k( 23) = ( 0.3750000 -0.2501162 -0.0000000), wk = 0.0208333 k( 24) = ( 0.3750000 -0.2501162 0.1227950), wk = 0.0416667 k( 25) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 26) = ( -0.5000000 0.0000000 0.1227950), wk = 0.0208333 k( 27) = ( -0.5000000 0.1250581 0.0000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.1250581 0.1227950), wk = 0.0416667 k( 29) = ( -0.5000000 -0.2501162 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.2501162 0.1227950), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 7) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0208333 k( 8) = ( 0.1250000 -0.0000000 0.3333333), wk = 0.0416667 k( 9) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.3750000 -0.0000000 0.0000000), wk = 0.0208333 k( 20) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0416667 k( 21) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0416667 k( 22) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0833333 k( 23) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0104167 k( 26) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0208333 k( 27) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 Dense grid: 123251 G-vectors FFT dimensions: ( 36, 72, 96) Smooth grid: 52049 G-vectors FFT dimensions: ( 27, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 388, 96) NL pseudopotentials 0.72 Mb ( 194, 244) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.03 Mb ( 3424) G-vector shells 0.01 Mb ( 1739) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 388, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.71 Mb ( 244, 2, 96) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 79.99924, renormalised to 80.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 51.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.1 secs total energy = -417.37469591 Ry Harris-Foulkes estimate = -419.37896042 Ry estimated scf accuracy < 2.98266874 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-03, avg # of iterations = 3.2 total cpu time spent up to now is 22.0 secs total energy = -417.72777205 Ry Harris-Foulkes estimate = -419.11534038 Ry estimated scf accuracy < 2.84711085 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 2.0 total cpu time spent up to now is 28.9 secs total energy = -418.18723366 Ry Harris-Foulkes estimate = -418.52858490 Ry estimated scf accuracy < 0.82918450 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.7 total cpu time spent up to now is 35.8 secs total energy = -418.30276486 Ry Harris-Foulkes estimate = -418.51813455 Ry estimated scf accuracy < 0.86166087 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.1 total cpu time spent up to now is 42.0 secs total energy = -418.40437378 Ry Harris-Foulkes estimate = -418.41013462 Ry estimated scf accuracy < 0.01236424 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 4.2 total cpu time spent up to now is 51.9 secs total energy = -418.40840307 Ry Harris-Foulkes estimate = -418.40987072 Ry estimated scf accuracy < 0.00317593 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-06, avg # of iterations = 3.0 total cpu time spent up to now is 59.9 secs total energy = -418.40892054 Ry Harris-Foulkes estimate = -418.40928865 Ry estimated scf accuracy < 0.00111987 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-06, avg # of iterations = 1.3 total cpu time spent up to now is 65.5 secs total energy = -418.40909733 Ry Harris-Foulkes estimate = -418.40918594 Ry estimated scf accuracy < 0.00037628 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-07, avg # of iterations = 1.1 total cpu time spent up to now is 71.0 secs total energy = -418.40914573 Ry Harris-Foulkes estimate = -418.40914685 Ry estimated scf accuracy < 0.00000450 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-09, avg # of iterations = 4.0 total cpu time spent up to now is 80.2 secs total energy = -418.40914740 Ry Harris-Foulkes estimate = -418.40914833 Ry estimated scf accuracy < 0.00000265 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-09, avg # of iterations = 2.0 total cpu time spent up to now is 86.4 secs total energy = -418.40914780 Ry Harris-Foulkes estimate = -418.40914780 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-11, avg # of iterations = 3.1 total cpu time spent up to now is 95.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6505 PWs) bands (ev): -15.4625 -15.4625 -15.0724 -15.0724 -15.0491 -15.0491 -15.0156 -15.0156 -14.0468 -14.0468 -13.9227 -13.9227 -13.6413 -13.6413 -13.6207 -13.6207 -6.5312 -6.5312 -6.3087 -6.3087 -6.2634 -6.2634 -6.0575 -6.0575 -3.7231 -3.7231 -3.3877 -3.3877 -2.3920 -2.3920 -2.2372 -2.2372 -1.6896 -1.6896 -1.5527 -1.5527 -1.5401 -1.5401 -0.7028 -0.7028 -0.6506 -0.6506 -0.6353 -0.6353 -0.3930 -0.3930 -0.1490 -0.1490 -0.0298 -0.0298 0.2747 0.2747 0.9750 0.9750 1.1087 1.1087 1.1801 1.1801 1.5346 1.5346 2.0974 2.0974 2.9840 2.9840 3.0345 3.0345 3.1257 3.1257 3.2142 3.2142 3.2553 3.2553 3.3831 3.3831 3.4132 3.4132 4.6208 4.6208 5.1348 5.1348 5.2005 5.2005 5.2388 5.2388 7.3040 7.3040 8.1948 8.1948 8.3206 8.3206 8.5908 8.5908 8.6423 8.6423 9.6688 9.6688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1228 ( 6508 PWs) bands (ev): -15.3939 -15.3939 -15.2166 -15.2166 -15.0413 -15.0413 -14.9869 -14.9869 -13.9350 -13.9350 -13.8379 -13.8379 -13.7333 -13.7333 -13.6892 -13.6892 -6.4518 -6.4518 -6.3122 -6.3122 -6.2523 -6.2523 -6.1328 -6.1328 -3.7116 -3.7116 -3.5637 -3.5637 -2.2446 -2.2446 -1.9750 -1.9750 -1.9119 -1.9119 -1.6800 -1.6800 -1.2344 -1.2344 -0.7603 -0.7603 -0.7022 -0.7022 -0.6609 -0.6609 -0.5362 -0.5362 -0.3026 -0.3026 0.1917 0.1917 0.2899 0.2899 0.9489 0.9489 1.0144 1.0144 1.3629 1.3629 1.5186 1.5186 2.1532 2.1532 2.5245 2.5245 3.0851 3.0851 3.1360 3.1360 3.2827 3.2827 3.3448 3.3448 3.4946 3.4946 3.5182 3.5182 4.7054 4.7054 4.9704 4.9704 5.1632 5.1632 5.1781 5.1781 7.4654 7.4654 7.8682 7.8682 8.3076 8.3076 8.8448 8.8448 8.9644 8.9644 9.2354 9.2354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3075 0.3075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1251-0.0000 ( 6492 PWs) bands (ev): -15.4117 -15.4117 -15.1377 -15.1377 -15.0383 -15.0383 -15.0152 -15.0152 -14.0384 -14.0384 -13.9523 -13.9523 -13.6296 -13.6296 -13.6148 -13.6148 -6.5070 -6.5070 -6.3475 -6.3475 -6.2255 -6.2255 -6.0812 -6.0812 -3.6271 -3.6271 -3.3550 -3.3550 -2.3542 -2.3542 -2.2021 -2.2021 -1.5762 -1.5762 -1.5637 -1.5637 -1.4980 -1.4980 -0.8354 -0.8354 -0.7342 -0.7342 -0.6755 -0.6755 -0.5350 -0.5350 -0.2156 -0.2156 -0.1288 -0.1288 0.1420 0.1420 1.0892 1.0892 1.1255 1.1255 1.2400 1.2400 1.5224 1.5224 2.1328 2.1328 2.7496 2.7496 3.0749 3.0749 3.1389 3.1389 3.2782 3.2782 3.3237 3.3237 3.4081 3.4081 3.5067 3.5067 4.7381 4.7381 5.0919 5.0919 5.1651 5.1651 5.2020 5.2020 7.3795 7.3795 8.3418 8.3418 8.4563 8.4563 8.6790 8.6790 8.6916 8.6916 9.7671 9.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1251 0.1228 ( 6525 PWs) bands (ev): -15.3469 -15.3469 -15.1827 -15.1827 -15.0984 -15.0984 -15.0195 -15.0195 -13.9315 -13.9315 -13.8683 -13.8683 -13.7099 -13.7099 -13.6837 -13.6837 -6.4301 -6.4301 -6.2998 -6.2998 -6.2709 -6.2709 -6.1558 -6.1558 -3.6125 -3.6125 -3.4871 -3.4871 -2.2205 -2.2205 -1.9977 -1.9977 -1.8252 -1.8252 -1.6408 -1.6408 -1.2624 -1.2624 -0.9836 -0.9836 -0.7121 -0.7121 -0.6725 -0.6725 -0.4897 -0.4897 -0.3257 -0.3257 -0.0774 -0.0774 0.0639 0.0639 1.1093 1.1093 1.1822 1.1822 1.3422 1.3422 1.4772 1.4772 2.2504 2.2504 2.5879 2.5879 3.0783 3.0783 3.1285 3.1285 3.2692 3.2692 3.3267 3.3267 3.3840 3.3840 3.5260 3.5260 4.7946 4.7946 4.9713 4.9713 5.1542 5.1542 5.2100 5.2100 7.5386 7.5386 7.9491 7.9491 8.6421 8.6421 8.8407 8.8407 8.9871 8.9871 9.3269 9.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2933 0.2933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2501 0.0000 ( 6518 PWs) bands (ev): -15.2815 -15.2815 -15.2815 -15.2815 -15.0213 -15.0213 -15.0213 -15.0213 -14.0058 -14.0058 -14.0058 -14.0058 -13.6139 -13.6139 -13.6139 -13.6139 -6.4345 -6.4345 -6.4345 -6.4345 -6.1466 -6.1466 -6.1466 -6.1466 -3.4334 -3.4334 -3.4334 -3.4334 -2.1959 -2.1959 -2.1959 -2.1959 -1.4758 -1.4758 -1.4758 -1.4758 -1.4055 -1.4055 -1.4055 -1.4055 -0.7215 -0.7215 -0.7215 -0.7215 -0.3693 -0.3693 -0.3693 -0.3693 -0.1336 -0.1336 -0.1336 -0.1336 1.1584 1.1584 1.1584 1.1584 1.3911 1.3911 1.3911 1.3911 2.3816 2.3816 2.3816 2.3816 3.1254 3.1254 3.1254 3.1254 3.3426 3.3426 3.3426 3.3426 3.5170 3.5170 3.5170 3.5170 4.9530 4.9530 4.9530 4.9530 5.1473 5.1473 5.1473 5.1473 7.7699 7.7699 7.7699 7.7699 8.7749 8.7749 8.7749 8.7749 9.4653 9.4653 9.4653 9.4653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6132 0.6132 0.6132 0.6132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2501 0.1228 ( 6498 PWs) bands (ev): -15.2277 -15.2277 -15.2277 -15.2277 -15.1004 -15.1004 -15.1004 -15.1004 -13.9103 -13.9103 -13.9103 -13.9103 -13.6853 -13.6853 -13.6853 -13.6853 -6.3670 -6.3670 -6.3670 -6.3670 -6.2149 -6.2149 -6.2149 -6.2149 -3.4575 -3.4575 -3.4575 -3.4575 -2.0962 -2.0962 -2.0962 -2.0962 -1.6164 -1.6164 -1.6164 -1.6164 -1.3382 -1.3382 -1.3382 -1.3382 -0.7022 -0.7022 -0.7022 -0.7022 -0.3968 -0.3968 -0.3968 -0.3968 -0.1660 -0.1660 -0.1660 -0.1660 1.2383 1.2383 1.2383 1.2383 1.3780 1.3780 1.3780 1.3780 2.4925 2.4925 2.4925 2.4925 3.0993 3.0993 3.0993 3.0993 3.2899 3.2899 3.2899 3.2899 3.4020 3.4020 3.4020 3.4020 4.9293 4.9293 4.9293 4.9293 5.1945 5.1945 5.1945 5.1945 7.8453 7.8453 7.8453 7.8453 8.7152 8.7152 8.7152 8.7152 9.5330 9.5330 9.5330 9.5330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9010 0.9010 0.9010 0.9010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 6473 PWs) bands (ev): -15.4127 -15.4127 -15.0418 -15.0418 -15.0262 -15.0262 -14.9885 -14.9885 -14.0080 -14.0080 -13.8945 -13.8945 -13.6330 -13.6330 -13.6111 -13.6111 -6.4895 -6.4895 -6.2720 -6.2720 -6.2332 -6.2332 -6.0548 -6.0548 -3.6572 -3.6572 -3.2971 -3.2971 -2.4053 -2.4053 -2.2161 -2.2161 -1.6391 -1.6391 -1.5705 -1.5705 -1.5453 -1.5453 -0.9797 -0.9797 -0.9075 -0.9075 -0.8672 -0.8672 -0.4795 -0.4795 -0.3885 -0.3885 0.0148 0.0148 0.3163 0.3163 0.7842 0.7842 0.8748 0.8748 1.4190 1.4190 1.5521 1.5521 1.7084 1.7084 2.4584 2.4584 3.1391 3.1391 3.1866 3.1866 3.2293 3.2293 3.3971 3.3971 3.4095 3.4095 3.5096 3.5096 4.7093 4.7093 5.0301 5.0301 5.1064 5.1064 5.1399 5.1399 7.5009 7.5009 8.4228 8.4228 8.4394 8.4394 8.5322 8.5322 8.8394 8.8394 9.4622 9.4622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1228 ( 6525 PWs) bands (ev): -15.3473 -15.3473 -15.1796 -15.1796 -15.0133 -15.0133 -14.9641 -14.9641 -13.9034 -13.9034 -13.8168 -13.8168 -13.7164 -13.7164 -13.6777 -13.6777 -6.4159 -6.4159 -6.2820 -6.2820 -6.2219 -6.2219 -6.1192 -6.1192 -3.6376 -3.6376 -3.4784 -3.4784 -2.2632 -2.2632 -1.9547 -1.9547 -1.9270 -1.9270 -1.6599 -1.6599 -1.2250 -1.2250 -0.9547 -0.9547 -0.8955 -0.8955 -0.8423 -0.8423 -0.7154 -0.7154 -0.6038 -0.6038 0.2394 0.2394 0.3498 0.3498 0.7838 0.7838 0.8116 0.8116 1.4824 1.4824 1.5632 1.5632 1.7927 1.7927 2.1495 2.1495 3.1739 3.1739 3.2305 3.2305 3.2740 3.2740 3.3409 3.3409 3.5203 3.5203 3.5581 3.5581 4.7503 4.7503 4.8917 4.8917 5.0716 5.0716 5.1244 5.1244 7.6252 7.6252 7.9757 7.9757 8.5856 8.5856 8.9130 8.9130 9.0822 9.0822 9.3977 9.3977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9931 0.9931 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1251-0.0000 ( 6512 PWs) bands (ev): -15.3643 -15.3643 -15.1042 -15.1042 -15.0147 -15.0147 -14.9891 -14.9891 -14.0007 -14.0007 -13.9219 -13.9219 -13.6216 -13.6216 -13.6059 -13.6059 -6.4669 -6.4669 -6.3115 -6.3115 -6.1990 -6.1990 -6.0739 -6.0739 -3.5643 -3.5643 -3.2780 -3.2780 -2.3491 -2.3491 -2.1824 -2.1824 -1.5914 -1.5914 -1.5468 -1.5468 -1.5061 -1.5061 -1.0283 -1.0283 -0.9793 -0.9793 -0.7898 -0.7898 -0.7633 -0.7633 -0.4703 -0.4703 -0.0627 -0.0627 0.1989 0.1989 0.8426 0.8426 0.9423 0.9423 1.4259 1.4259 1.5436 1.5436 1.7823 1.7823 2.3333 2.3333 3.1827 3.1827 3.2293 3.2293 3.2608 3.2608 3.3566 3.3566 3.4563 3.4563 3.5534 3.5534 4.7680 4.7680 5.0038 5.0038 5.0192 5.0192 5.1357 5.1357 7.6222 7.6222 8.5435 8.5435 8.5854 8.5854 8.6806 8.6806 8.8518 8.8518 9.5417 9.5417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0367 0.0367 0.0121 0.0121 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1251 0.1228 ( 6519 PWs) bands (ev): -15.3026 -15.3026 -15.1478 -15.1478 -15.0669 -15.0669 -14.9944 -14.9944 -13.9017 -13.9017 -13.8455 -13.8455 -13.6943 -13.6943 -13.6715 -13.6715 -6.3956 -6.3956 -6.2731 -6.2731 -6.2391 -6.2391 -6.1389 -6.1389 -3.5435 -3.5435 -3.4111 -3.4111 -2.2273 -2.2273 -1.9920 -1.9920 -1.8315 -1.8315 -1.6339 -1.6339 -1.2687 -1.2687 -1.0702 -1.0702 -0.9239 -0.9239 -0.8770 -0.8770 -0.7271 -0.7271 -0.5912 -0.5912 -0.0262 -0.0262 0.1185 0.1185 0.9181 0.9181 0.9687 0.9687 1.4830 1.4830 1.5524 1.5524 1.8860 1.8860 2.1670 2.1670 3.1648 3.1648 3.2354 3.2354 3.2726 3.2726 3.3285 3.3285 3.4658 3.4658 3.5503 3.5503 4.7906 4.7906 4.9412 4.9412 5.0500 5.0500 5.0807 5.0807 7.7592 7.7592 8.1293 8.1293 8.8103 8.8103 8.9726 8.9726 8.9979 8.9979 9.4768 9.4768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7905 0.7905 0.0013 0.0013 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2501 0.0000 ( 6538 PWs) bands (ev): -15.2405 -15.2405 -15.2404 -15.2404 -14.9972 -14.9972 -14.9969 -14.9969 -13.9712 -13.9712 -13.9709 -13.9709 -13.6059 -13.6059 -13.6058 -13.6058 -6.3975 -6.3975 -6.3970 -6.3970 -6.1292 -6.1292 -6.1292 -6.1292 -3.3729 -3.3729 -3.3720 -3.3720 -2.1808 -2.1808 -2.1772 -2.1772 -1.5027 -1.5027 -1.4981 -1.4981 -1.4193 -1.4193 -1.4175 -1.4175 -0.9547 -0.9547 -0.9531 -0.9531 -0.6267 -0.6267 -0.6266 -0.6266 -0.0378 -0.0378 -0.0373 -0.0373 0.9408 0.9408 0.9501 0.9501 1.4671 1.4671 1.4782 1.4782 2.0436 2.0436 2.0437 2.0437 3.2259 3.2259 3.2316 3.2316 3.3091 3.3091 3.3699 3.3699 3.4965 3.4965 3.5664 3.5664 4.8702 4.8702 4.8780 4.8780 5.0559 5.0559 5.0632 5.0632 8.0531 8.0531 8.0549 8.0549 8.7957 8.7957 8.7992 8.7992 9.5678 9.5678 9.5700 9.5700 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.9975 0.9975 0.0008 0.0008 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2501 0.1228 ( 6526 PWs) bands (ev): -15.1896 -15.1896 -15.1896 -15.1896 -15.0699 -15.0699 -15.0698 -15.0698 -13.8842 -13.8842 -13.8840 -13.8840 -13.6718 -13.6718 -13.6717 -13.6717 -6.3363 -6.3363 -6.3359 -6.3359 -6.1911 -6.1911 -6.1910 -6.1910 -3.3938 -3.3938 -3.3934 -3.3934 -2.0948 -2.0948 -2.0924 -2.0924 -1.6288 -1.6288 -1.6268 -1.6268 -1.3651 -1.3651 -1.3650 -1.3650 -0.8987 -0.8987 -0.8979 -0.8979 -0.6587 -0.6587 -0.6586 -0.6586 -0.1076 -0.1076 -0.1073 -0.1073 1.0055 1.0055 1.0103 1.0103 1.5119 1.5119 1.5178 1.5178 2.0823 2.0823 2.0827 2.0827 3.1975 3.1975 3.2058 3.2058 3.2692 3.2692 3.3203 3.3203 3.4495 3.4495 3.4939 3.4939 4.9155 4.9155 4.9197 4.9197 5.0255 5.0255 5.0295 5.0295 8.1456 8.1456 8.1465 8.1465 8.7358 8.7358 8.7374 8.7374 9.6213 9.6213 9.6224 9.6224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9616 0.9616 0.9483 0.9483 0.0077 0.0077 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 6511 PWs) bands (ev): -15.2825 -15.2825 -14.9779 -14.9779 -14.9655 -14.9655 -14.9229 -14.9229 -13.9049 -13.9049 -13.8208 -13.8208 -13.6178 -13.6178 -13.5950 -13.5950 -6.3805 -6.3805 -6.1826 -6.1826 -6.1589 -6.1589 -6.0545 -6.0545 -3.4983 -3.4983 -3.0719 -3.0719 -2.4834 -2.4834 -2.1585 -2.1585 -1.6444 -1.6444 -1.6048 -1.6048 -1.5340 -1.5340 -1.4886 -1.4886 -1.3772 -1.3772 -1.3258 -1.3258 -1.1210 -1.1210 -0.5629 -0.5629 0.1102 0.1102 0.3806 0.3806 0.4690 0.4690 0.7411 0.7411 1.0747 1.0747 1.4648 1.4648 1.4744 1.4744 1.8078 1.8078 3.1370 3.1370 3.1798 3.1798 3.2118 3.2118 3.3803 3.3803 3.5526 3.5526 3.6152 3.6152 4.8448 4.8448 4.8526 4.8526 4.9520 4.9520 5.0739 5.0739 7.8555 7.8555 8.1995 8.1995 8.6571 8.6571 9.0483 9.0483 9.1464 9.1464 9.2958 9.2958 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9996 0.9996 0.6316 0.6316 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1228 ( 6496 PWs) bands (ev): -15.2270 -15.2270 -15.0893 -15.0893 -14.9448 -14.9448 -14.9107 -14.9107 -13.8226 -13.8226 -13.7632 -13.7632 -13.6787 -13.6787 -13.6524 -13.6524 -6.3238 -6.3238 -6.2097 -6.2097 -6.1472 -6.1472 -6.0866 -6.0866 -3.4579 -3.4579 -3.2679 -3.2679 -2.3631 -2.3631 -2.0222 -2.0222 -1.8956 -1.8956 -1.6037 -1.6037 -1.4394 -1.4394 -1.3996 -1.3996 -1.3145 -1.3145 -1.2151 -1.2151 -1.1714 -1.1714 -0.8177 -0.8177 0.2538 0.2538 0.4234 0.4234 0.4942 0.4942 0.6605 0.6605 1.1462 1.1462 1.4780 1.4780 1.5340 1.5340 1.5786 1.5786 3.1523 3.1523 3.2069 3.2069 3.2518 3.2518 3.3327 3.3327 3.5712 3.5712 3.6107 3.6107 4.7579 4.7579 4.7713 4.7713 5.0284 5.0284 5.1055 5.1055 7.9505 7.9505 8.1860 8.1860 8.7405 8.7405 9.1316 9.1316 9.2320 9.2320 9.3807 9.3807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1251-0.0000 ( 6514 PWs) bands (ev): -15.2409 -15.2409 -15.0224 -15.0224 -14.9606 -14.9606 -14.9267 -14.9267 -13.9010 -13.9010 -13.8424 -13.8424 -13.6071 -13.6071 -13.5908 -13.5908 -6.3635 -6.3635 -6.2250 -6.2250 -6.1339 -6.1339 -6.0583 -6.0583 -3.4132 -3.4132 -3.0953 -3.0953 -2.3737 -2.3737 -2.1292 -2.1292 -1.6837 -1.6837 -1.6216 -1.6216 -1.6180 -1.6180 -1.4435 -1.4435 -1.3065 -1.3065 -1.2788 -1.2788 -1.1622 -1.1622 -0.7629 -0.7629 0.0464 0.0464 0.2821 0.2821 0.5489 0.5489 0.7245 0.7245 1.1207 1.1207 1.3956 1.3956 1.5487 1.5487 1.7845 1.7845 3.1410 3.1410 3.2116 3.2116 3.2419 3.2419 3.3549 3.3549 3.5592 3.5592 3.6206 3.6206 4.7167 4.7167 4.8312 4.8312 4.9675 4.9675 5.1144 5.1144 8.0426 8.0426 8.4299 8.4299 8.6732 8.6732 8.8756 8.8756 9.2544 9.2544 9.2972 9.2972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3541 0.3541 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1251 0.1228 ( 6508 PWs) bands (ev): -15.1891 -15.1891 -15.0644 -15.0644 -14.9875 -14.9875 -14.9347 -14.9347 -13.8260 -13.8260 -13.7882 -13.7882 -13.6592 -13.6592 -13.6441 -13.6441 -6.3088 -6.3088 -6.2102 -6.2102 -6.1606 -6.1606 -6.0968 -6.0968 -3.3774 -3.3774 -3.2280 -3.2280 -2.2844 -2.2844 -2.0113 -2.0113 -1.8753 -1.8753 -1.6715 -1.6715 -1.4912 -1.4912 -1.3985 -1.3985 -1.3094 -1.3094 -1.2754 -1.2754 -1.1035 -1.1035 -0.8766 -0.8766 0.0501 0.0501 0.1844 0.1844 0.6625 0.6625 0.7552 0.7552 1.1952 1.1952 1.4813 1.4813 1.5321 1.5321 1.6035 1.6035 3.1531 3.1531 3.2143 3.2143 3.2597 3.2597 3.3151 3.3151 3.5749 3.5749 3.6055 3.6055 4.7090 4.7090 4.8367 4.8367 4.9686 4.9686 5.0530 5.0530 8.1491 8.1491 8.3817 8.3817 8.7454 8.7454 8.9907 8.9907 9.2947 9.2947 9.3694 9.3694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.3352 0.3352 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2501 0.0000 ( 6506 PWs) bands (ev): -15.1357 -15.1357 -15.1355 -15.1355 -14.9407 -14.9407 -14.9403 -14.9403 -13.8805 -13.8805 -13.8799 -13.8799 -13.5922 -13.5922 -13.5919 -13.5919 -6.3059 -6.3059 -6.3050 -6.3050 -6.0870 -6.0870 -6.0867 -6.0867 -3.2289 -3.2289 -3.2271 -3.2271 -2.1569 -2.1569 -2.1511 -2.1511 -1.7230 -1.7230 -1.7177 -1.7177 -1.5230 -1.5230 -1.5176 -1.5176 -1.2358 -1.2358 -1.2316 -1.2316 -1.1020 -1.1020 -1.0994 -1.0994 0.0980 0.0980 0.0998 0.0998 0.6613 0.6613 0.6685 0.6685 1.2391 1.2391 1.2464 1.2464 1.6862 1.6862 1.6863 1.6863 3.1904 3.1904 3.2182 3.2182 3.2526 3.2526 3.3374 3.3374 3.5652 3.5652 3.6219 3.6219 4.6833 4.6833 4.7048 4.7048 5.0673 5.0673 5.0855 5.0855 8.4715 8.4715 8.4728 8.4728 8.7044 8.7044 8.7084 8.7084 9.2641 9.2641 9.2647 9.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2501 0.1228 ( 6500 PWs) bands (ev): -15.0953 -15.0953 -15.0952 -15.0952 -14.9947 -14.9947 -14.9944 -14.9944 -13.8184 -13.8184 -13.8182 -13.8182 -13.6408 -13.6408 -13.6406 -13.6406 -6.2620 -6.2620 -6.2615 -6.2615 -6.1309 -6.1309 -6.1309 -6.1309 -3.2422 -3.2422 -3.2413 -3.2413 -2.1021 -2.1021 -2.0983 -2.0983 -1.7618 -1.7618 -1.7576 -1.7576 -1.5720 -1.5720 -1.5694 -1.5694 -1.1609 -1.1609 -1.1600 -1.1600 -1.1017 -1.1017 -1.0999 -1.0999 -0.0067 -0.0067 -0.0060 -0.0060 0.7518 0.7518 0.7557 0.7557 1.3383 1.3383 1.3450 1.3450 1.6062 1.6062 1.6090 1.6090 3.1791 3.1791 3.1940 3.1940 3.2594 3.2594 3.3034 3.3034 3.5750 3.5750 3.6042 3.6042 4.7545 4.7545 4.7698 4.7698 4.9707 4.9707 4.9847 4.9847 8.5802 8.5802 8.5807 8.5807 8.6847 8.6847 8.6866 8.6866 9.3543 9.3543 9.3552 9.3552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3029 0.3029 0.1344 0.1344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 6485 PWs) bands (ev): -15.1232 -15.1232 -14.9534 -14.9534 -14.8833 -14.8833 -14.8592 -14.8592 -13.7740 -13.7740 -13.7298 -13.7298 -13.6183 -13.6183 -13.6029 -13.6029 -6.2466 -6.2466 -6.0918 -6.0918 -6.0827 -6.0827 -6.0749 -6.0749 -3.3428 -3.3428 -3.0179 -3.0179 -2.4458 -2.4458 -2.0953 -2.0953 -1.9117 -1.9117 -1.8112 -1.8112 -1.7750 -1.7750 -1.7715 -1.7715 -1.6961 -1.6961 -1.5975 -1.5975 -1.2678 -1.2678 -0.8208 -0.8208 0.1861 0.1861 0.3342 0.3342 0.3392 0.3392 0.5998 0.5998 0.7765 0.7765 1.2669 1.2669 1.2939 1.2939 1.3421 1.3421 3.1260 3.1260 3.1806 3.1806 3.2179 3.2179 3.3098 3.3098 3.5576 3.5576 3.5956 3.5956 4.8929 4.8929 4.9166 4.9166 4.9601 4.9601 4.9773 4.9773 7.9108 7.9108 8.0316 8.0316 8.7183 8.7183 8.8470 8.8470 9.1003 9.1003 9.2123 9.2123 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.9584 0.9584 0.4849 0.4849 0.2102 0.2102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1228 ( 6482 PWs) bands (ev): -15.0866 -15.0866 -15.0036 -15.0036 -14.8754 -14.8754 -14.8619 -14.8619 -13.7286 -13.7286 -13.7002 -13.7002 -13.6522 -13.6522 -13.6358 -13.6358 -6.2176 -6.2176 -6.1460 -6.1460 -6.0713 -6.0713 -6.0525 -6.0525 -3.2928 -3.2928 -3.1238 -3.1238 -2.4956 -2.4956 -2.2417 -2.2417 -1.8165 -1.8165 -1.7874 -1.7874 -1.7815 -1.7815 -1.6633 -1.6633 -1.6206 -1.6206 -1.5480 -1.5480 -1.2206 -1.2206 -0.9769 -0.9769 0.2287 0.2287 0.2942 0.2942 0.5140 0.5140 0.5925 0.5925 0.7374 0.7374 1.0250 1.0250 1.3827 1.3827 1.4019 1.4019 3.0949 3.0949 3.1555 3.1555 3.2023 3.2023 3.2844 3.2844 3.5586 3.5586 3.5816 3.5816 4.7871 4.7871 4.8145 4.8145 5.0767 5.0767 5.1042 5.1042 8.2141 8.2141 8.2420 8.2420 8.5587 8.5587 8.7642 8.7642 9.0037 9.0037 9.0132 9.0132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1251-0.0000 ( 6493 PWs) bands (ev): -15.0925 -15.0925 -14.9560 -14.9560 -14.9022 -14.9022 -14.8684 -14.8684 -13.7767 -13.7767 -13.7461 -13.7461 -13.6082 -13.6082 -13.5969 -13.5969 -6.2424 -6.2424 -6.1495 -6.1495 -6.0667 -6.0667 -6.0445 -6.0445 -3.2664 -3.2664 -3.0173 -3.0173 -2.4149 -2.4149 -2.0596 -2.0596 -2.0162 -2.0162 -1.8859 -1.8859 -1.8425 -1.8425 -1.7562 -1.7562 -1.6011 -1.6011 -1.4805 -1.4805 -1.2279 -1.2279 -0.9396 -0.9396 0.1422 0.1422 0.3029 0.3029 0.4004 0.4004 0.5034 0.5034 0.8128 0.8128 1.0631 1.0631 1.3930 1.3930 1.4845 1.4845 3.0938 3.0938 3.1690 3.1690 3.2282 3.2282 3.2881 3.2881 3.5579 3.5579 3.5939 3.5939 4.7730 4.7730 4.8081 4.8081 5.0257 5.0257 5.0975 5.0975 8.1321 8.1321 8.2242 8.2242 8.6340 8.6340 8.7776 8.7776 8.9798 8.9798 9.0830 9.0830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1251 0.1228 ( 6485 PWs) bands (ev): -15.0592 -15.0592 -14.9876 -14.9876 -14.9021 -14.9021 -14.8786 -14.8786 -13.7414 -13.7414 -13.7246 -13.7246 -13.6314 -13.6314 -13.6223 -13.6223 -6.2128 -6.2128 -6.1554 -6.1554 -6.0795 -6.0795 -6.0509 -6.0509 -3.2276 -3.2276 -3.0993 -3.0993 -2.3985 -2.3985 -2.1749 -2.1749 -2.0012 -2.0012 -1.9056 -1.9056 -1.7947 -1.7947 -1.7380 -1.7380 -1.5269 -1.5269 -1.4334 -1.4334 -1.1896 -1.1896 -1.0051 -1.0051 0.1132 0.1132 0.2319 0.2319 0.5032 0.5032 0.6585 0.6585 0.7473 0.7473 1.0085 1.0085 1.3555 1.3555 1.4608 1.4608 3.1050 3.1050 3.1867 3.1867 3.2114 3.2114 3.2775 3.2775 3.5651 3.5651 3.5844 3.5844 4.7473 4.7473 4.8686 4.8686 4.9557 4.9557 5.0693 5.0693 8.3318 8.3318 8.4409 8.4409 8.4688 8.4688 8.8435 8.8435 8.9909 8.9909 9.0736 9.0736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.5656 0.5656 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2501-0.0000 ( 6498 PWs) bands (ev): -15.0178 -15.0178 -15.0176 -15.0176 -14.8922 -14.8922 -14.8916 -14.8916 -13.7704 -13.7704 -13.7696 -13.7696 -13.5955 -13.5955 -13.5952 -13.5952 -6.2121 -6.2121 -6.2112 -6.2112 -6.0438 -6.0438 -6.0432 -6.0432 -3.1057 -3.1057 -3.1030 -3.1030 -2.2861 -2.2861 -2.2848 -2.2848 -1.9622 -1.9622 -1.9584 -1.9584 -1.8057 -1.8057 -1.7982 -1.7982 -1.3239 -1.3239 -1.3222 -1.3222 -1.2703 -1.2703 -1.2615 -1.2615 0.1931 0.1931 0.1960 0.1960 0.4563 0.4563 0.4568 0.4568 0.8757 0.8757 0.8761 0.8761 1.5148 1.5148 1.5174 1.5174 3.0985 3.0985 3.1205 3.1205 3.2252 3.2252 3.2819 3.2819 3.5588 3.5588 3.5912 3.5912 4.7115 4.7115 4.7282 4.7282 5.1068 5.1068 5.1214 5.1214 8.4470 8.4470 8.4482 8.4482 8.5820 8.5820 8.5841 8.5841 8.9378 8.9378 8.9416 8.9416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2501 0.1228 ( 6490 PWs) bands (ev): -14.9969 -14.9969 -14.9969 -14.9969 -14.9172 -14.9172 -14.9168 -14.9168 -13.7467 -13.7467 -13.7463 -13.7463 -13.6148 -13.6148 -13.6146 -13.6146 -6.1894 -6.1894 -6.1889 -6.1889 -6.0659 -6.0659 -6.0656 -6.0656 -3.1156 -3.1156 -3.1143 -3.1143 -2.2084 -2.2084 -2.2081 -2.2081 -2.0283 -2.0283 -2.0260 -2.0260 -1.8745 -1.8745 -1.8680 -1.8680 -1.2881 -1.2881 -1.2874 -1.2874 -1.2141 -1.2141 -1.2102 -1.2102 0.0878 0.0878 0.0889 0.0889 0.6123 0.6123 0.6142 0.6142 0.8656 0.8656 0.8696 0.8696 1.4310 1.4310 1.4343 1.4343 3.1468 3.1468 3.1641 3.1641 3.2380 3.2380 3.2743 3.2743 3.5705 3.5705 3.5886 3.5886 4.7731 4.7731 4.7844 4.7844 4.9713 4.9713 4.9819 4.9819 8.3913 8.3913 8.3922 8.3922 8.8291 8.8291 8.8298 8.8298 8.9801 8.9801 8.9819 8.9819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2926 0.2926 0.1598 0.1598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 6482 PWs) bands (ev): -14.9995 -14.9995 -14.9995 -14.9995 -14.8404 -14.8404 -14.8404 -14.8404 -13.6624 -13.6624 -13.6624 -13.6624 -13.6551 -13.6551 -13.6551 -13.6551 -6.1365 -6.1365 -6.1365 -6.1365 -6.0522 -6.0522 -6.0522 -6.0522 -3.2115 -3.2115 -3.2115 -3.2115 -2.1009 -2.1009 -2.1009 -2.1009 -2.0911 -2.0911 -2.0911 -2.0911 -1.8231 -1.8231 -1.8231 -1.8231 -1.8169 -1.8169 -1.8169 -1.8169 -1.0592 -1.0592 -1.0592 -1.0592 0.2256 0.2256 0.2256 0.2256 0.4150 0.4150 0.4150 0.4150 0.9233 0.9233 0.9233 0.9233 1.2415 1.2415 1.2415 1.2415 3.1627 3.1627 3.1627 3.1627 3.2399 3.2399 3.2399 3.2399 3.5424 3.5424 3.5424 3.5424 4.9162 4.9162 4.9162 4.9162 4.9977 4.9977 4.9977 4.9977 7.9281 7.9281 7.9281 7.9281 8.6360 8.6360 8.6360 8.6360 9.0677 9.0677 9.0677 9.0677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9597 0.9597 0.9597 0.9597 0.0560 0.0560 0.0560 0.0560 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1228 ( 6488 PWs) bands (ev): -14.9956 -14.9956 -14.9954 -14.9954 -14.8451 -14.8451 -14.8451 -14.8451 -13.6649 -13.6649 -13.6649 -13.6649 -13.6520 -13.6520 -13.6517 -13.6517 -6.1469 -6.1469 -6.1469 -6.1469 -6.0375 -6.0375 -6.0375 -6.0375 -3.2005 -3.2005 -3.2003 -3.2003 -2.4128 -2.4128 -2.4096 -2.4096 -1.9330 -1.9330 -1.9323 -1.9323 -1.7831 -1.7831 -1.7819 -1.7819 -1.6272 -1.6272 -1.6248 -1.6248 -1.1448 -1.1448 -1.1446 -1.1446 0.2251 0.2251 0.2252 0.2252 0.5134 0.5134 0.5141 0.5141 0.7687 0.7687 0.7715 0.7715 1.3162 1.3162 1.3170 1.3170 3.0730 3.0730 3.1237 3.1237 3.1884 3.1884 3.2504 3.2504 3.5388 3.5388 3.5439 3.5439 4.8110 4.8110 4.8421 4.8421 5.1170 5.1170 5.1326 5.1326 8.2479 8.2479 8.2493 8.2493 8.5082 8.5082 8.5148 8.5148 8.9052 8.9052 8.9069 8.9069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1251 0.0000 ( 6464 PWs) bands (ev): -14.9826 -14.9826 -14.9825 -14.9825 -14.8571 -14.8571 -14.8566 -14.8566 -13.6917 -13.6917 -13.6908 -13.6908 -13.6279 -13.6279 -13.6277 -13.6277 -6.1571 -6.1571 -6.1565 -6.1565 -6.0365 -6.0365 -6.0359 -6.0359 -3.1509 -3.1509 -3.1494 -3.1494 -2.2922 -2.2922 -2.2890 -2.2890 -2.0038 -2.0038 -1.9978 -1.9978 -1.9033 -1.9033 -1.8992 -1.8992 -1.6284 -1.6284 -1.6244 -1.6244 -1.1038 -1.1038 -1.0990 -1.0990 0.2265 0.2265 0.2290 0.2290 0.3856 0.3856 0.3872 0.3872 0.8269 0.8269 0.8278 0.8278 1.3539 1.3539 1.3556 1.3556 3.1038 3.1038 3.1247 3.1247 3.2208 3.2208 3.2584 3.2584 3.5349 3.5349 3.5493 3.5493 4.8186 4.8186 4.8246 4.8246 5.0875 5.0875 5.0924 5.0924 8.1089 8.1089 8.1090 8.1090 8.5672 8.5672 8.5688 8.5688 8.9797 8.9797 8.9845 8.9845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1251 0.1228 ( 6486 PWs) bands (ev): -14.9794 -14.9794 -14.9780 -14.9780 -14.8621 -14.8621 -14.8602 -14.8602 -13.7002 -13.7002 -13.6939 -13.6939 -13.6245 -13.6245 -13.6186 -13.6186 -6.1599 -6.1599 -6.1464 -6.1464 -6.0454 -6.0454 -6.0297 -6.0297 -3.1628 -3.1628 -3.1344 -3.1344 -2.3636 -2.3636 -2.3250 -2.3250 -2.1085 -2.1085 -2.0739 -2.0739 -1.8562 -1.8562 -1.8011 -1.8011 -1.5528 -1.5528 -1.4634 -1.4634 -1.1958 -1.1958 -1.0781 -1.0781 0.1355 0.1355 0.2558 0.2558 0.4266 0.4266 0.5895 0.5895 0.6638 0.6638 0.8207 0.8207 1.2770 1.2770 1.3855 1.3855 3.0820 3.0820 3.1750 3.1750 3.1861 3.1861 3.2624 3.2624 3.5380 3.5380 3.5465 3.5465 4.7781 4.7781 4.9066 4.9066 4.9708 4.9708 5.1034 5.1034 8.2883 8.2883 8.3199 8.3199 8.5024 8.5024 8.6089 8.6089 8.8843 8.8843 9.0701 9.0701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9797 0.9797 0.3009 0.3009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2501 0.0000 ( 6504 PWs) bands (ev): -14.9591 -14.9591 -14.9591 -14.9591 -14.8804 -14.8804 -14.8796 -14.8796 -13.7056 -13.7056 -13.7044 -13.7044 -13.6155 -13.6155 -13.6155 -13.6155 -6.1732 -6.1732 -6.1724 -6.1724 -6.0250 -6.0250 -6.0242 -6.0242 -3.0732 -3.0732 -3.0702 -3.0702 -2.4330 -2.4330 -2.4295 -2.4295 -1.9779 -1.9779 -1.9756 -1.9756 -1.9289 -1.9289 -1.9166 -1.9166 -1.3627 -1.3627 -1.3617 -1.3617 -1.2839 -1.2839 -1.2736 -1.2736 0.2265 0.2265 0.2298 0.2298 0.3556 0.3556 0.3605 0.3605 0.7621 0.7621 0.7662 0.7662 1.4413 1.4413 1.4454 1.4454 3.0584 3.0584 3.0819 3.0819 3.2116 3.2116 3.2567 3.2567 3.5321 3.5321 3.5514 3.5514 4.7608 4.7608 4.7697 4.7697 5.1416 5.1416 5.1496 5.1496 8.3515 8.3515 8.3563 8.3563 8.4390 8.4390 8.4405 8.4405 8.8993 8.8993 8.9043 8.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2501 0.1228 ( 6492 PWs) bands (ev): -14.9549 -14.9549 -14.9549 -14.9549 -14.8844 -14.8844 -14.8840 -14.8840 -13.7136 -13.7136 -13.7131 -13.7131 -13.6071 -13.6071 -13.6070 -13.6070 -6.1603 -6.1603 -6.1599 -6.1599 -6.0369 -6.0369 -6.0365 -6.0365 -3.0880 -3.0880 -3.0866 -3.0866 -2.3296 -2.3296 -2.3271 -2.3271 -2.1206 -2.1206 -2.1201 -2.1201 -1.9472 -1.9472 -1.9404 -1.9404 -1.3197 -1.3197 -1.3195 -1.3195 -1.2306 -1.2306 -1.2256 -1.2256 0.1291 0.1291 0.1306 0.1306 0.5704 0.5704 0.5706 0.5706 0.6870 0.6870 0.6896 0.6896 1.3466 1.3466 1.3508 1.3508 3.1367 3.1367 3.1541 3.1541 3.2284 3.2284 3.2574 3.2574 3.5378 3.5378 3.5484 3.5484 4.8152 4.8152 4.8180 4.8180 4.9959 4.9959 4.9986 4.9986 8.2748 8.2748 8.2768 8.2768 8.6924 8.6924 8.6928 8.6928 8.9707 8.9707 8.9712 8.9712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0636 0.0636 0.0527 0.0527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.9593 ev ! total energy = -418.40914781 Ry Harris-Foulkes estimate = -418.40914781 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -202.61261019 Ry hartree contribution = 152.32166299 Ry xc contribution = -150.83292057 Ry ewald contribution = -217.28436164 Ry smearing contrib. (-TS) = -0.00091840 Ry convergence has been achieved in 12 iterations Writing output data file NiH2xCN2x2.save init_run : 3.18s CPU 3.58s WALL ( 1 calls) electrons : 87.44s CPU 90.21s WALL ( 1 calls) Called by init_run: wfcinit : 2.78s CPU 2.95s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 75.08s CPU 77.35s WALL ( 12 calls) sum_band : 11.32s CPU 11.44s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 0.94s CPU 0.96s WALL ( 13 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.36s WALL ( 750 calls) cegterg : 72.11s CPU 73.03s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.39s CPU 1.39s WALL ( 360 calls) addusdens : 0.76s CPU 0.77s WALL ( 12 calls) Called by *egterg: h_psi : 42.70s CPU 43.31s WALL ( 1308 calls) s_psi : 4.03s CPU 4.07s WALL ( 1308 calls) g_psi : 0.14s CPU 0.12s WALL ( 918 calls) cdiaghg : 17.14s CPU 17.34s WALL ( 1278 calls) cegterg:over : 3.55s CPU 3.58s WALL ( 918 calls) cegterg:upda : 2.72s CPU 2.73s WALL ( 918 calls) cegterg:last : 1.12s CPU 1.14s WALL ( 360 calls) cdiaghg:chol : 0.96s CPU 1.03s WALL ( 1278 calls) cdiaghg:inve : 0.80s CPU 0.76s WALL ( 1278 calls) cdiaghg:para : 1.28s CPU 1.31s WALL ( 2556 calls) Called by h_psi: h_psi:vloc : 32.96s CPU 33.51s WALL ( 1308 calls) h_psi:vnl : 9.49s CPU 9.56s WALL ( 1308 calls) add_vuspsi : 4.74s CPU 4.61s WALL ( 1308 calls) General routines calbec : 6.60s CPU 6.82s WALL ( 1668 calls) fft : 0.15s CPU 0.15s WALL ( 387 calls) ffts : 0.00s CPU 0.02s WALL ( 100 calls) fftw : 36.48s CPU 37.09s WALL ( 434232 calls) interpolate : 0.05s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 13.67s CPU 14.13s WALL ( 434719 calls) PWSCF : 1m35.62s CPU 1m43.15s WALL This run was terminated on: 16:12:16 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=